GENERAL INFO

Title: 000194469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1073.32137301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5901 3.3313 2.8898 4.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1502 -135.0103 -154.0273 3.3722 0.6035 1.1611

JOB |

Energies

Energy Value Units
SCF Done: -1073.32136301 Eh
Zero-point correction 0.413947 Eh
Thermal correction to Energy 0.439668 Eh
Thermal correction to Enthalpy 0.440613 Eh
Thermal correction to Gibbs Free Energy 0.353608 Eh
Sum of electronic and zero-point Energies -1072.907416 Eh
Sum of electronic and thermal Energies -1072.881695 Eh
Sum of electronic and thermal Enthalpies -1072.880750 Eh
Sum of electronic and thermal Free Energies -1072.967755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3634 3.2289 -2.7412 4.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4135 -134.8223 -154.6240 -1.7061 -2.3275 -0.6998

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